The namd-verbs-smp binary [[http://​www.ks.uiuc.edu/​Development/​Download/​download.cgi?​PackageName=NAMD]] version 2.11 or 2.12 is installed in /​share/​apps/​NAMD on [[razor]] and [[trestles]]. ​ It does not use MPI.

The namd-verbs-smp binary [[http://​www.ks.uiuc.edu/​Development/​Download/​download.cgi?​PackageName=NAMD]] version 2.11 or 2.12 is installed in /​share/​apps/​NAMD on [[razor]] and [[trestles]]. ​ It does not use MPI.

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This is for multiple-node runs with ''​charmrun''​ as the distributed component and ''​namd2''​ on each compute node. We have found most runs are faster with the ''​+setcpuaffinity +isomalloc_sync''​ options.

+

This is for multiple-node runs with ''​charmrun''​ as the distributed component and ''​namd2''​ on each compute node. We have found most runs are faster with the ''​+setcpuaffinity +isomalloc_sync''​ options. charmrun ''​++ppn''​ should match PBS ''​ppn=''​.